SPIDR: small-molecule peptide-influenced drug repurposing

BMC Bioinformatics

Table 2 The 12 small molecules from the PubChem Compound database with the highest predicted binding affinity for α₃β₂–nAChR identified by SPIDR [41,42,43,44,45,46,47,48,49,50,51,52]

Rank	CID^a	Molecular Formula	Molar Mass^b	∆G_bind^c
1	25,131,416	C₄₂H₆₆N₈	683.03	−21.88
2	58,420,086	C₄₀H₆₂N₆O₄	690.96	−17.87
3	46,883,273	C₄₄H₆₃N₅	662.00	−17.32
4	11,017,883	C₄₄H₆₈N₄O₂	685.04	−17.19
5	46,702,076	C₃₇H₄₉N₉O₃	667.84	−16.20
6	19,311,642	C₄₁H₃₁N₃O₅S	677.77	−16.02
7	19,311,407	C₄₁H₃₃N₃O₄S	663.78	−15.92
8	19,303,632	C₄₁H₃₆N₄O₃S₂	696.88	−15.62
9	69,091,626	C₃₉H₅₀N₈O₂S	694.93	−15.55
10	19,311,613	C₄₁H₃₃N₃O₄S	663.78	−15.55
11	58,320,126	C₃₃H₄₈N₁₄O₂²⁺	672.83	−15.50
12	67,754,078	C₄₄H₅₅N₃O₂S	689.99	−15.40

ISSN: 1471-2105